Simulation Method for High Polymer Material

1. A computerized simulation method for evaluating the dispersion of fillers in a high polymer material comprising: defining filler models of the fillers, wherein each of the filler models represents a plurality of filler particles which are a single most influential particle and at least four surface particles of which centers are positioned on a spherical surface whose center coincides with a center of said single most influential particle; defining polymer models of the high polymer material, wherein each of the polymer models represents one or more polymer particles; defining potentials between particles which are the filler particles and the polymer particles, wherein each potential is a function of a distance between the centers of the particles, and defined as causing a mutual interaction between the particles when the distance is decreased under a predefined cutoff distance, a largest cutoff distance is defined for the single most influential particle, and a cutoff distance smaller than said largest cutoff distance is defined for each of the surface particles; defining an equilibrium length between the single most influential particle and each of the surface particles in each of the filler models; defining an equilibrium length between the surface particles in each of the filler models; performing a molecular dynamics calculation for the polymer models and the filler models placed in a predetermined virtual space; and evaluating a state of dispersion of the filler models from results obtained through the molecular dynamics calculation, wherein a mean-square displacement of each of the filler models is obtained by computing a mean-square displacement of the single most influential particle without computing a mean-square displacement of each of the surface particles, and the state of dispersion of the filler models is evaluated based on the obtained mean-square displacements of the filler models, wherein a cutoff distance between the single most influential particles of two of the filler models is larger than the sum of the radius of the above-mentioned spherical surface and a cutoff distance between the surface particles of the two of the filler models, wherein the defining the potentials between particles includes: defining the largest cutoff distance between the most influential particle of a filler model and the most influential particle of another filler model; defining a smallest cutoff distance between any particle other than the most influential particle of a filler model and any particle other than the most influential particle of another filler model; and defining a middle cutoff distance between the most influential particle of a filler model and any particle other than the most influential particle of another filler model.

2. The simulation method according to claim 1 , wherein the mean-square displacement is computed at five or more time intervals.

4. The simulation method according to claim 3 , wherein the evaluating the state of dispersion includes obtaining a self-diffusion coefficient of the most influential particles.